考虑药物配基与蛋白质受体的3类非键作用模式,利用蒙特卡罗随机采样技术得到了一种分子结构性质表达方法:分子表面随机采样分析(RaSMS)。同时,定义了蛋白质原子探针、虚拟受体可及表面、表面随机采样目标面积逼近法等多个相关概念,在理论和算法上对该法进行了可行性分析。在此基础上,对31个标准甾体化合物进行了定量构效关系(QSAR)研究,取得了相当或优于文献的效果。结果表明,RaSMS具有优异的分子结构表达能力以及较为明确的物理化学意义。 Considering three kinds of non-bonding mode of drug ligand and protein receptor, a molecular structure property expression method was obtained by Monte Carlo random sampling technique: molecular surface random sampling (RaSMS). At the same time, several related concepts, such as protein atom probe, virtual receptor accessible surface and surface sampling method, are introduced. The feasibility and feasibility of this method are also analyzed in theory and algorithm. On this basis, quantitative QSAR studies on 31 standard steroidal compounds were performed, and the results were comparable or better than the literature. The results showed that RaSMS possesses excellent ability of molecular structure expression and more definite physicochemical significance.